5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one

C15H26O2 — CID 59143536

IUPAC5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC1CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-11(2)8-14(17-10-12-6-7-12)13(16)9-15(3,4)5/h12,14H,1,6-10H2,2-5H3
InChIKeyHSAHQEMBEXGXPW-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.75
Rot. Bonds7

About 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one

5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one (PubChem CID 59143536) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one
PubChem CID59143536
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC1CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-11(2)8-14(17-10-12-6-7-12)13(16)9-15(3,4)5/h12,14H,1,6-10H2,2-5H3
InChIKeyHSAHQEMBEXGXPW-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(Cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one
CID 59143498
5-Ethoxy-2,2,7-trimethyloct-7-en-4-one
CID 59143545
2,7-Dimethyl-5-propoxyoct-7-en-4-one
CID 59143578
5-(Cyclopropylmethoxy)-2,7-dimethyloct-7-en-4-one
CID 59143605
2,2,7-Trimethyl-5-propoxyoct-7-en-4-one
CID 59143607
2,2,7-Trimethyl-5-prop-2-enoxyoct-7-en-4-one
CID 59143620
5-Ethoxy-2,7-dimethyloct-7-en-4-one
CID 59143670
3-Methoxy-2,7-dimethyloct-7-en-4-one
CID 114473740
3-Ethoxy-2,7-dimethyloct-7-en-4-one
CID 114473741
1-Cyclopropyl-1-methoxy-5-methylhex-5-en-2-one
CID 114473742
1-Cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one
CID 114473743
3-Methoxy-2,2,7-trimethyloct-7-en-4-one
CID 114473744

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The IUPAC name of 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one (CID 59143536) is 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one.
What is the SMILES notation for 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The canonical SMILES for 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one is C=C(C)CC(OCC1CC1)C(=O)CC(C)(C)C.
What is the InChIKey of 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The InChIKey is HSAHQEMBEXGXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)8-14(17-10-12-6-7-12)13(16)9-15(3,4)5/h12,14H,1,6-10H2,2-5H3.
What are the key properties of 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one has a molecular weight of 238.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-2,2,7-trimethyloct-7-en-4-one is sourced from PubChem (CID 59143536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).